GENERAL INFO

Title: 000154470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 7 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1336.75825121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9220 3.8168 -0.0014 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6063 -184.6512 -148.6565 13.1185 -0.0072 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -1336.75823998 Eh
Zero-point correction 0.269301 Eh
Thermal correction to Energy 0.290060 Eh
Thermal correction to Enthalpy 0.291004 Eh
Thermal correction to Gibbs Free Energy 0.217473 Eh
Sum of electronic and zero-point Energies -1336.488939 Eh
Sum of electronic and thermal Energies -1336.468180 Eh
Sum of electronic and thermal Enthalpies -1336.467236 Eh
Sum of electronic and thermal Free Energies -1336.540767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9688 -3.7556 0.0005 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7010 -184.9086 -148.6566 -13.5270 0.0058 -0.0240

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